aurora-m/aurora-m-biden-harris-redteamed
Text Generation
•
15B
•
Updated
•
34
•
20
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stringlengths 1
2.03k
| formula
stringlengths 1
25
⌀ | NumHDonors
int64 0
131
⌀ | NumHAcceptors
int64 0
276
⌀ | MolLogP
float64 -98.2
181
⌀ | NumHeteroatoms
int64 0
384
⌀ | RingCount
int64 0
85
⌀ | NumRotatableBonds
int64 0
294
⌀ | NumAromaticBonds
int64 0
432
⌀ | NumAcidGroups
int64 0
48
⌀ | NumBasicGroups
int64 0
56
⌀ | Apol
float64 0.2
1.48k
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=O)C(=Cc2occc2C(=O)c2ccc(-c3ncc(C4=CC=CC5N=C(F)C(F)=NC45)cn3)s2)C(=O)N(C)C1=O
|
C28H18F2N6O5S
| 0
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|
CN1C(=O)C(=CC2=CC=C(c3cnc(-c4ccc(C(=O)c5ccoc5)s4)nc3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O
|
C28H18F2N6O5S
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CN1C(=O)C(=Cc2ncc(-c3ccc(C(=O)c4cocc4C=Cc4ccncn4)s3)nn2)C(=O)N(C)C1=O
|
C25H17N7O5S
| 0
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CN1C(=O)C(=Cc2nccc(C=Cc3cocc3C(=O)c3ccc(-c4cncnn4)s3)n2)C(=O)N(C)C1=O
|
C25H17N7O5S
| 0
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CN1C(=O)C(=Cc2sc(C#N)c(-c3ncc(-c4ccsc4C(=O)c4ccoc4)cn3)c2C#N)C(=O)N(C)C1=O
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C26H14N6O5S2
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CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2cnc(-c3c(C#N)csc3C#N)nc2)C(=O)N(C)C1=O
|
C26H14N6O5S2
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CN1C(=O)C(=Cc2c(F)cc(-c3sc4ccc(C#N)cc4c3C=Cc3ccncn3)c3nsnc23)C(=O)N(C)C1=O
|
C28H16FN7O3S2
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CN1C(=O)C(=Cc2nccc(C=Cc3c(-c4cc(F)cc5nsnc45)sc4ccc(C#N)cc34)n2)C(=O)N(C)C1=O
|
C28H16FN7O3S2
| 0
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CN1C(=O)C(=Cc2nc3ccc(-c4cnc(-c5occc5C(=O)c5cccs5)nc4)cc3o2)C(=O)N(C)C1=O
|
C27H17N5O6S
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CN1C(=O)C(=Cc2ccc(C(=O)c3ccoc3-c3ncc(-c4ccc5ncoc5c4)cn3)s2)C(=O)N(C)C1=O
|
C27H17N5O6S
| 0
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CN1C(=O)C(=Cc2ncc(-c3ncc(-c4cc5c(s4)-c4sccc4C54OCCO4)cn3)nn2)C(=O)N(C)C1=O
|
C25H17N7O5S2
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CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4cnc(-c5cncnn5)nc4)cc2C32OCCO2)C(=O)N(C)C1=O
|
C25H17N7O5S2
| 0
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CN1C(=O)C(=Cc2ccnc(-c3ccnc(-c4cscc4C(=O)O)n3)n2)C(=O)N(C)C1=O
|
C20H14N6O5S
| 1
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| 4
| 4
| 17
| 1
| 0
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|
CN1C(=O)C(=Cc2scc(-c3nccc(-c4ncccn4)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C20H14N6O5S
| 1
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| 1.7941
| 12
| 4
| 4
| 17
| 1
| 0
| 58.045102
|
CN1C(=O)C(=Cc2ccnc(-c3ncc([SiH]4C=C5OCCOC5=C4)cn3)n2)C(=O)N(C)C1=O
|
C21H18N6O5Si
| 0
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CN1C(=O)C(=Cc2c(F)c(F)c(-c3c(C(=O)O)sc4ccc(C#N)cc34)c(F)c2F)C(=O)N(C)C1=O
|
C23H11F4N3O5S
| 1
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| 4
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| 16
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|
CN1C(=O)C(=Cc2onc(-c3cnc(-c4scc5c4SCCS5)nc3)c2C(=O)O)C(=O)N(C)C1=O
|
C21H15N5O6S3
| 1
| 11
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| 4
| 16
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| 65.973895
|
CN1C(=O)C(=Cc2sc(-c3ncc(-c4nocc4C(=O)O)cn3)c3c2SCCS3)C(=O)N(C)C1=O
|
C21H15N5O6S3
| 1
| 11
| 3.1899
| 14
| 5
| 4
| 16
| 1
| 0
| 65.973895
|
CN1C(=O)C(=Cc2noc(-c3ncnc(-c4cc5c(s4)-c4sccc4C54OCCO4)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C25H16N6O8S2
| 1
| 13
| 2.6769
| 16
| 7
| 4
| 21
| 1
| 0
| 73.484688
|
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ncnc(-c5oncc5C(=O)O)n4)cc2C32OCCO2)C(=O)N(C)C1=O
|
C25H16N6O8S2
| 1
| 13
| 2.6769
| 16
| 7
| 4
| 21
| 1
| 0
| 73.484688
|
CN1C(=O)C(=Cc2sc(C#N)c(-c3cnc(-c4sc(C#N)cc4C#N)nc3)c2C#N)C(=O)N(C)C1=O
|
C23H10N8O3S2
| 0
| 11
| 2.85412
| 13
| 4
| 3
| 16
| 0
| 0
| 64.15393
|
CN1C(=O)C(=Cc2c(C#N)sc(-c3ncc(-c4c(C#N)csc4C#N)cn3)c2C#N)C(=O)N(C)C1=O
|
C23H10N8O3S2
| 0
| 11
| 2.85412
| 13
| 4
| 3
| 16
| 0
| 0
| 64.15393
|
CN1C(=O)C(=Cc2sc(C#N)c(-c3cnc(C=Cc4ccncn4)nc3)c2C#N)C(=O)N(C)C1=O
|
C23H14N8O3S
| 0
| 10
| 2.34266
| 12
| 4
| 4
| 17
| 0
| 0
| 63.921102
|
CN1C(=O)C(=Cc2nccc(C=Cc3ncc(-c4c(C#N)csc4C#N)cn3)n2)C(=O)N(C)C1=O
|
C23H14N8O3S
| 0
| 10
| 2.34266
| 12
| 4
| 4
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| 0
| 0
| 63.921102
|
CN1C(=O)C(=Cc2ncc(-c3c(C4=CC(=C(C#N)C#N)C=CS4)sc4ccc(C#N)cc34)nn2)C(=O)N(C)C1=O
|
C27H14N8O3S2
| 0
| 11
| 4.00394
| 13
| 5
| 3
| 16
| 0
| 0
| 73.861102
|
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3sc4ccc(C#N)cc4c3-c3cncnn3)S2)C(=O)N(C)C1=O
|
C27H14N8O3S2
| 0
| 11
| 3.91714
| 13
| 5
| 3
| 16
| 0
| 0
| 73.861102
|
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ccc(C(=O)c4cocc4C#N)s3)c2nc1C
|
C25H17N5O5S2
| 0
| 10
| 4.16612
| 12
| 5
| 4
| 20
| 0
| 0
| 70.645481
|
CN1C(=O)C(=Cc2c(C#N)sc(-c3ncnc(C=Cc4ccncn4)n3)c2C#N)C(=O)N(C)C1=O
|
C22H13N9O3S
| 0
| 11
| 1.73766
| 13
| 4
| 4
| 17
| 0
| 0
| 62.594309
|
CN1C(=O)C(=Cc2nccc(C=Cc3ncnc(-c4sc(C#N)cc4C#N)n3)n2)C(=O)N(C)C1=O
|
C22H13N9O3S
| 0
| 11
| 1.73766
| 13
| 4
| 4
| 17
| 0
| 0
| 62.594309
|
CN1C(=O)C(=Cc2cc(F)c(-c3ccnc(C4=CC(=C(C#N)C#N)C=CS4)n3)c3nsnc23)C(=O)N(C)C1=O
|
C25H13FN8O3S2
| 0
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CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3nccc(-c4c(F)ccc5nsnc45)n3)S2)C(=O)N(C)C1=O
|
C25H13FN8O3S2
| 0
| 11
| 3.57956
| 14
| 5
| 3
| 16
| 0
| 0
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CN1C(=O)C(=Cc2sc(C#N)c(-c3nccc(C4=CC(=C(C#N)C#N)C=CS4)n3)c2C#N)C(=O)N(C)C1=O
|
C25H12N8O3S2
| 0
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CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3ccnc(-c4c(C#N)csc4C#N)n3)S2)C(=O)N(C)C1=O
|
C25H12N8O3S2
| 0
| 11
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| 0
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CN1C(=O)C(=Cc2ccnc(-c3ncc(C(F)(F)F)cn3)n2)C(=O)N(C)C1=O
|
C16H11F3N6O3
| 0
| 7
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| 12
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| 2
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CN1C(=O)C(=Cc2ccc(C(=O)c3ccoc3-c3ccnc(C4=CC(=C(C#N)C#N)C=CS4)n3)s2)C(=O)N(C)C1=O
|
C28H16N6O5S2
| 0
| 11
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| 5
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| 0
| 0
| 76.358688
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CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3nccc(-c4occc4C(=O)c4cccs4)n3)S2)C(=O)N(C)C1=O
|
C28H16N6O5S2
| 0
| 11
| 4.32126
| 13
| 5
| 5
| 16
| 0
| 0
| 76.358688
|
CN1C(=O)C(=Cc2ncnc(C3=CC=CC4N=C(F)C(F)=NC34)n2)C(=O)N(C)C1=O
|
C18H13F2N7O3
| 0
| 8
| 0.7454
| 12
| 4
| 2
| 6
| 0
| 0
| 51.568309
|
CN1C(=O)C(=CC2=CC=C(c3ncncn3)C3N=C(F)C(F)=NC23)C(=O)N(C)C1=O
|
C18H13F2N7O3
| 0
| 8
| 0.6586
| 12
| 4
| 2
| 6
| 0
| 0
| 51.568309
|
CN1C(=O)C(=Cc2cc(F)c(-c3ncc(C4=CC(=C(C#N)C#N)C=CS4)cn3)c3nsnc23)C(=O)N(C)C1=O
|
C25H13FN8O3S2
| 0
| 11
| 3.66636
| 14
| 5
| 3
| 16
| 0
| 0
| 70.231309
|
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3cnc(-c4c(F)ccc5nsnc45)nc3)S2)C(=O)N(C)C1=O
|
C25H13FN8O3S2
| 0
| 11
| 3.57956
| 14
| 5
| 3
| 16
| 0
| 0
| 70.231309
|
CN1C(=O)C(=Cc2noc(-c3sc4ccc(C#N)cc4c3C3=CC(=C(C#N)C#N)C=CS3)c2C(=O)O)C(=O)N(C)C1=O
|
C28H14N6O6S2
| 1
| 11
| 4.50514
| 14
| 5
| 4
| 15
| 1
| 0
| 75.827102
|
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3c(-c4oncc4C(=O)O)sc4ccc(C#N)cc34)S2)C(=O)N(C)C1=O
|
C28H14N6O6S2
| 1
| 11
| 4.41834
| 14
| 5
| 4
| 15
| 1
| 0
| 75.827102
|
C=Cc1ccnc(-c2sc3ccc(C#N)cc3c2-c2nc3ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc3o2)n1
|
C29H18N6O4S
| 0
| 9
| 5.11498
| 11
| 6
| 4
| 26
| 0
| 0
| 75.750274
|
CN1C(=O)C(=CC=Cc2ccnc(-c3sc4ccc(C#N)cc4c3-c3nc4ccccc4o3)n2)C(=O)N(C)C1=O
|
C29H18N6O4S
| 0
| 9
| 5.02818
| 11
| 6
| 4
| 26
| 0
| 0
| 75.750274
|
CN1C(=O)C(=CC=Cc2ccnc(-c3cocc3C(=O)c3ccc(-c4ncccn4)s3)n2)C(=O)N(C)C1=O
|
C26H18N6O5S
| 0
| 10
| 3.4761
| 12
| 5
| 6
| 22
| 0
| 0
| 71.272274
|
C=Cc1ccnc(-c2cocc2C(=O)c2ccc(-c3nccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)n3)s2)n1
|
C26H18N6O5S
| 0
| 10
| 3.5629
| 12
| 5
| 6
| 22
| 0
| 0
| 71.272274
|
N#Cc1ccc2sc(-c3scc4c3SCCO4)c(-c3c(F)c(F)cc4nsnc34)c2c1
|
C21H9F2N3OS4
| 0
| 8
| 6.93588
| 10
| 6
| 2
| 25
| 0
| 0
| 59.777137
|
CN1C(=O)C(=C[Si]2(c3nccc(-c4ccsc4C(=O)c4ccoc4)n3)C=C3OCCOC3=C2)C(=O)N(C)C1=O
|
C26H20N4O7SSi
| 0
| 10
| 2.1075
| 13
| 6
| 5
| 16
| 0
| 0
| 77.38986
|
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2ccnc([SiH]3C=C4OCCOC4=C3)n2)C(=O)N(C)C1=O
|
C26H20N4O7SSi
| 0
| 10
| 1.8036
| 13
| 6
| 5
| 16
| 0
| 0
| 77.38986
|
N#Cc1sc(-c2ccnc(-c3cc4cc5c(F)c(F)sc5nc4s3)n2)c(C#N)c1C1COc2nsnc2O1
|
C23H7F2N7O2S4
| 0
| 13
| 6.08206
| 15
| 7
| 3
| 30
| 0
| 0
| 67.165551
|
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ccnc(-c5ncccn5)n4)cc2C3=C(C#N)C#N)C(=O)N(C)C1=O
|
C27H14N8O3S2
| 0
| 11
| 3.98686
| 13
| 6
| 3
| 22
| 0
| 0
| 73.861102
|
CN1C(=O)C(=Cc2ccnc(-c3nccc(-c4cc5c(s4)-c4sccc4C5=C(C#N)C#N)n3)n2)C(=O)N(C)C1=O
|
C27H14N8O3S2
| 0
| 11
| 3.98686
| 13
| 6
| 3
| 22
| 0
| 0
| 73.861102
|
CN1C(=O)C(=Cc2sc(-c3ccnc(-c4cscc4C(=O)O)n3)c3c2OCCS3)C(=O)N(C)C1=O
|
C22H16N4O6S3
| 1
| 10
| 3.5501
| 13
| 5
| 4
| 16
| 1
| 0
| 67.300688
|
CN1C(=O)C(=Cc2scc(-c3nccc(-c4scc5c4SCCO5)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C22H16N4O6S3
| 1
| 10
| 3.5501
| 13
| 5
| 4
| 16
| 1
| 0
| 67.300688
|
CN1C(=O)C(=CC2=CC(=C(C#N)C#N)C=C(c3cocc3C(=O)c3ccc(-c4ccncn4)s3)S2)C(=O)N(C)C1=O
|
C28H16N6O5S2
| 0
| 11
| 4.32126
| 13
| 5
| 5
| 16
| 0
| 0
| 76.358688
|
CN1C(=O)C(=Cc2nccc(-c3ccc(C(=O)c4cocc4C4=CC(=C(C#N)C#N)C=CS4)s3)n2)C(=O)N(C)C1=O
|
C28H16N6O5S2
| 0
| 11
| 4.40806
| 13
| 5
| 5
| 16
| 0
| 0
| 76.358688
|
O=C(c1ccoc1)c1cccs1
|
C9H6O2S
| 0
| 3
| 2.5721
| 3
| 2
| 2
| 10
| 0
| 0
| 24.344758
|
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2ccnc(-c3scc4c3SCCO4)n2)C(=O)N(C)C1=O
|
C26H18N4O6S3
| 0
| 11
| 4.6759
| 13
| 6
| 5
| 21
| 0
| 0
| 75.674274
|
CN1C(=O)C(=Cc2sc(-c3nccc(-c4cocc4C(=O)c4cccs4)n3)c3c2OCCS3)C(=O)N(C)C1=O
|
C26H18N4O6S3
| 0
| 11
| 4.6759
| 13
| 6
| 5
| 21
| 0
| 0
| 75.674274
|
CN1C(=O)C(=Cc2noc(-c3nccc(-c4c5ccsc5nc5sc(F)c(F)c45)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C24H12F2N6O6S2
| 1
| 11
| 4.0332
| 16
| 6
| 4
| 25
| 1
| 0
| 68.567516
|
c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
|
C26H20
| 0
| 0
| 6.694
| 0
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| 4
| 24
| 0
| 0
| 59.09586
|
Fc1c(F)c(F)c(C=Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
|
C14H2F10
| 0
| 0
| 5.248
| 10
| 2
| 2
| 12
| 0
| 0
| 31.543586
|
CN1C(=O)C(=Cc2nc3ccc(-c4cnc(-c5cc6c(s5)-c5sccc5C6=C(C#N)C#N)nc4)cc3o2)C(=O)N(C)C1=O
|
C30H15N7O4S2
| 0
| 11
| 5.33806
| 13
| 7
| 3
| 26
| 0
| 0
| 79.509895
|
O=C(O)c1ccc(C=Cc2ccc(C(=O)O)cc2)cc1
|
C16H12O4
| 2
| 2
| 3.2534
| 4
| 2
| 4
| 12
| 2
| 0
| 39.369516
|
CN1C(=O)C(=Cc2sc3ccc(C#N)cc3c2-c2c(F)c(F)cc(F)c2F)C(=O)N(C)C1=O
|
C22H11F4N3O3S
| 0
| 5
| 4.43018
| 11
| 4
| 2
| 16
| 0
| 0
| 56.888723
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3csc4ccc(C#N)cc34)c(F)c2F)C(=O)N(C)C1=O
|
C22H11F4N3O3S
| 0
| 5
| 4.43018
| 11
| 4
| 2
| 16
| 0
| 0
| 56.888723
|
CN1C(=O)C(=Cc2noc(-c3sc4ccc(C#N)cc4c3C(F)(F)F)c2C(=O)O)C(=O)N(C)C1=O
|
C21H11F3N4O6S
| 1
| 8
| 3.57878
| 14
| 4
| 3
| 15
| 1
| 0
| 58.077723
|
O=C1Nc2ccccc2C1=c1ccc(=c2ccc(=C3C(=O)Nc4ccccc43)s2)s1
|
C24H14N2O2S2
| 2
| 4
| 3.39878
| 6
| 6
| 0
| 22
| 0
| 0
| 61.179102
|
N#Cc1ccc(C=Cc2ccc(C#N)cc2)cc1
|
C16H10N2
| 0
| 2
| 3.60036
| 2
| 2
| 2
| 12
| 0
| 0
| 37.02793
|
CN1C(=O)C(=Cc2ccc3nc(-c4ncnc(-c5c(F)c(F)cc6nsnc56)n4)oc3c2)C(=O)N(C)C1=O
|
C23H12F2N8O4S
| 0
| 11
| 3.0635
| 15
| 6
| 3
| 26
| 0
| 0
| 64.503516
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncnc(-c4nc5ccccc5o4)n3)c3nsnc23)C(=O)N(C)C1=O
|
C23H12F2N8O4S
| 0
| 11
| 3.0635
| 15
| 6
| 3
| 26
| 0
| 0
| 64.503516
|
CN1C(=O)C(=C[Si]2(c3ccc(C(=O)c4cocc4-c4nccnn4)s3)C=C3OCCOC3=C2)C(=O)N(C)C1=O
|
C25H19N5O7SSi
| 0
| 11
| 1.5025
| 14
| 6
| 5
| 16
| 0
| 0
| 76.063067
|
CN1C(=O)C(=Cc2cnc(-c3cocc3C(=O)c3ccc([SiH]4C=C5OCCOC5=C4)s3)nn2)C(=O)N(C)C1=O
|
C25H19N5O7SSi
| 0
| 11
| 1.1986
| 14
| 6
| 5
| 16
| 0
| 0
| 76.063067
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3cc4c(=O)n(C)c(=O)c5ccc6c(=O)n(C)c(=O)c3c6c54)c(F)c2F)C(=O)N(C)C1=O
|
C29H16F4N4O7
| 0
| 7
| 2.9486
| 15
| 6
| 2
| 17
| 0
| 0
| 73.950688
|
N#CC(C#N)=C1C(=CC=C2Nc3ccccc3S2)C(=O)c2ccccc21
|
C21H11N3OS
| 1
| 5
| 4.66926
| 5
| 4
| 1
| 12
| 0
| 0
| 51.296723
|
CN1C(=CC=C2C(=O)c3ccccc3C2=C(C#N)C#N)C(C)(C)c2ccccc21
|
C25H19N3O
| 0
| 4
| 4.92156
| 4
| 4
| 1
| 12
| 0
| 0
| 60.771067
|
c1ncc(-c2ncnc(-c3cc4c(s3)-c3sc(C5COc6nsnc6O5)cc3C43SCCS3)n2)nn1
|
C21H12N8O2S5
| 0
| 15
| 4.5391
| 15
| 8
| 3
| 27
| 0
| 0
| 69.865516
|
O=C(n1ccnc1)n1ccnc1
|
C7H6N4O
| 0
| 5
| 0.596
| 5
| 2
| 0
| 10
| 0
| 0
| 21.522758
|
C=C1c2ccccc2N(C)C2C(=C(C#N)C#N)c3ccccc3N(C)C12
|
C22H18N4
| 0
| 4
| 3.83756
| 4
| 4
| 0
| 12
| 0
| 0
| 55.122274
|
Cc1nc2csc(-c3ncnc([Si]4(C=C5C(=O)N(C)C(=O)N(C)C5=O)C=C5OCCOC5=C4)n3)c2nc1C
|
C24H21N7O5SSi
| 0
| 11
| 1.23854
| 14
| 6
| 3
| 16
| 0
| 0
| 76.232653
|
Cc1nc2c(C=C3C(=O)N(C)C(=O)N(C)C3=O)sc(-c3ncnc([SiH]4C=C5OCCOC5=C4)n3)c2nc1C
|
C24H21N7O5SSi
| 0
| 11
| 0.93464
| 14
| 6
| 3
| 16
| 0
| 0
| 76.232653
|
CN1C(=O)C(=CC2=C3C(=O)N(C)C(c4cc5c(s4)-c4sccc4C54SCCS4)=C3C(=O)N2C)C(=O)N(C)C1=O
|
C26H20N4O5S4
| 0
| 9
| 3.3571
| 13
| 7
| 2
| 10
| 0
| 0
| 79.10586
|
N#CC(C#N)=C1C(=CC=C2Nc3ccccc3O2)C(=O)c2ccccc21
|
C21H11N3O2
| 1
| 5
| 3.95596
| 5
| 4
| 1
| 12
| 0
| 0
| 49.198723
|
CN1C(=O)C(=Cc2cc3c(s2)-c2sc(-c4ncc(-c5nccnn5)cn4)cc2[Si]3(C)C)C(=O)N(C)C1=O
|
C24H19N7O3S2Si
| 0
| 10
| 2.3554
| 13
| 6
| 3
| 22
| 0
| 0
| 76.195067
|
CN1C(=O)C(=Cc2cnc(-c3cnc(-c4cc5c(s4)-c4sccc4[Si]5(C)C)nc3)nn2)C(=O)N(C)C1=O
|
C24H19N7O3S2Si
| 0
| 10
| 2.3554
| 13
| 6
| 3
| 22
| 0
| 0
| 76.195067
|
C=Cc1ccnc(-c2ncnc(-c3cc4c(C=C5C(=O)N(C)C(=O)N(C)C5=O)c5c(F)c(F)sc5nc4s3)n2)n1
|
C25H14F2N8O3S2
| 0
| 11
| 4.175
| 15
| 6
| 4
| 26
| 0
| 0
| 71.455102
|
CN1C(=O)C(=CC=Cc2ccnc(-c3ncnc(-c4cc5cc6c(F)c(F)sc6nc5s4)n3)n2)C(=O)N(C)C1=O
|
C25H14F2N8O3S2
| 0
| 11
| 4.0882
| 15
| 6
| 4
| 26
| 0
| 0
| 71.455102
|
CN1C(=O)C(=Cc2ccc3nc(-c4ncnc(-c5ccsc5C(=O)c5ccoc5)n4)oc3c2)C(=O)N(C)C1=O
|
C26H16N6O6S
| 0
| 11
| 3.6661
| 13
| 6
| 5
| 26
| 0
| 0
| 70.740688
|
CN1C(=O)C(=Cc2cocc2C(=O)c2sccc2-c2ncnc(-c3nc4ccccc4o3)n2)C(=O)N(C)C1=O
|
C26H16N6O6S
| 0
| 11
| 3.6661
| 13
| 6
| 5
| 26
| 0
| 0
| 70.740688
|
CN1C(=CC=C2C(=O)c3ccccc3C2=C(C#N)C#N)Sc2ccccc21
|
C22H13N3OS
| 0
| 5
| 4.69356
| 5
| 4
| 1
| 12
| 0
| 0
| 54.390309
|
CN1C(=O)C(=Cc2cnc(-c3c(-c4cocc4C(=O)c4cccs4)sc4ccc(C#N)cc34)nn2)C(=O)N(C)C1=O
|
C28H16N6O5S2
| 0
| 11
| 4.61128
| 13
| 6
| 5
| 26
| 0
| 0
| 76.358688
|
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2sc3ccc(C#N)cc3c2-c2nccnn2)C(=O)N(C)C1=O
|
C28H16N6O5S2
| 0
| 11
| 4.61128
| 13
| 6
| 5
| 26
| 0
| 0
| 76.358688
|
Cn1c(=O)c2c(-c3cccs3)c3c4cccc5cccc(c3c(-c3cccs3)c2c1=O)c54
|
C27H15NO2S2
| 0
| 4
| 7.17
| 5
| 7
| 2
| 27
| 0
| 0
| 66.025895
|
CN1C(=O)C(=Cc2onc(-c3ncnc(-c4c(F)c(F)cc5nsnc45)n3)c2C(=O)O)C(=O)N(C)C1=O
|
C20H10F2N8O6S
| 1
| 12
| 1.6085
| 17
| 5
| 4
| 21
| 1
| 0
| 59.49393
|
CN1C(=O)C(=Cc2c(F)c(F)c(-c3ncnc(-c4nocc4C(=O)O)n3)c3nsnc23)C(=O)N(C)C1=O
|
C20H10F2N8O6S
| 1
| 12
| 1.6085
| 17
| 5
| 4
| 21
| 1
| 0
| 59.49393
|
CN1C(=O)C(=Cc2nc3ccc(-c4cnc(-c5scc6c5OCCS6)nc4)cc3o2)C(=O)N(C)C1=O
|
C24H17N5O5S2
| 0
| 10
| 3.9316
| 12
| 6
| 3
| 21
| 0
| 0
| 68.885481
|
CN1C(=O)C(=Cc2sc(-c3ncc(-c4ccc5ncoc5c4)cn3)c3c2SCCO3)C(=O)N(C)C1=O
|
C24H17N5O5S2
| 0
| 10
| 3.9316
| 12
| 6
| 3
| 21
| 0
| 0
| 68.885481
|
CN1C(=O)C(=Cc2ccsc2C(=O)c2cocc2-c2ccncn2)C(=O)N(C)C1=O
|
C20H14N4O5S
| 0
| 8
| 2.4629
| 10
| 4
| 4
| 16
| 0
| 0
| 55.845102
|
O=C(c1nc2ccccc2o1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2nc3ccccc3o2)sc14
|
C30H12N2O4S4
| 0
| 10
| 9.2898
| 10
| 9
| 4
| 42
| 0
| 0
| 77.809516
|
O=C(c1ccc2ncoc2c1)c1cc2sc3cc4c(cc3c2s1)sc1cc(C(=O)c2ccc3ncoc3c2)sc14
|
C30H12N2O4S4
| 0
| 10
| 9.2898
| 10
| 9
| 4
| 42
| 0
| 0
| 77.809516
|
End of preview. Expand
in Data Studio
smiles-transformers dataset
TODO: Add references to the datasets we curated
dataset features
- name: text
- Molecule SMILES : string
- name: formula
- Molecular formula : string
- name: NumHDonors
- Number of hidrogen bond donors : int
- name: NumHAcceptors
- Number of hidrogen bond acceptors : int
- name: MolLogP
- Wildman-Crippen LogP : float
- name: NumHeteroatoms
- Number of hetero atoms: int
- name: RingCount
- Number of rings : int
- name: NumRotatableBonds
- Number of rotable bonds : int
- name: NumAromaticBonds
- Number of aromatic bonds : int
- name: NumAcidGroups
- Number of acid groups : int
- name: NumBasicGroups
- Number of basic groups : int
- name: Apol
citation information
- Downloads last month
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Size of downloaded dataset files:
35 GB
Size of the auto-converted Parquet files:
35 GB
Number of rows:
1,009,179,703
Models trained or fine-tuned on maykcaldas/smiles-transformers